GSK1324726A (I-BET726) Chemical Properties

Boiling point:

707.3±60.0 °C(Predicted)

Density 

1.304±0.06 g/cm3(Predicted)

storage temp. 

Store at -20°C

solubility 

insoluble in H2O; ≥1.87 mg/mL in EtOH with gentle warming and ultrasonic; ≥17.7 mg/mL in DMSO

form 

Powder

pka

4.20±0.10(Predicted)

InChI

InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1

InChIKey

FAWSUKOIROHXAP-NPMXOYFQSA-N

SMILES

C(O)(=O)C1=CC=C(C2C=CC3=C(C=2)[C@H](NC2=CC=C(Cl)C=C2)C[C@H](C)N3C(C)=O)C=C1

GSK1324726A (I-BET726) Usage And Synthesis

Description

I-BET726 is an inhibitor of BET family proteins that binds BRD2, BRD3, and BRD4 with high affinity (IC₅₀s = 41, 31, and 22 nM, respectively) and competes with tetra-acetylated histone 4 peptides for binding to the bromodomains of these proteins. It exhibits >1,000-fold selectivity for these proteins over other bromodomain-containing homologs. I-BET726 inhibits cell growth and induces cytotoxicity in neuroblastoma cell lines by modulating the expression of genes involved in apoptosis and Myc signaling. I-BET726 can be administered orally to animals, and it reduces tumor growth in mouse xenograft models of human neuroblastoma.

target

BRD2

References

[1] wyce a, ganji g, smitheman kn, chung cw, korenchuk s, bai y, barbash o, le b, craggs pd, mccabe mt, kennedy-wilson km, sanchez lv, gosmini rl, parr n, mchugh cf, dhanak d, prinjha rk, auger kr, tummino pj. bet inhibition silences expression of mycn and bcl2 and induces cytotoxicity in neuroblastoma tumor models. plos one. 2013 aug 23;8(8):e72967.

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